An official website of the United States government

2-Hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid

PubChem CID
14177359
Structure
2-Hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid_small.png
2-Hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 110689-83-3
  • 2-HYDROXY-4-[2-(4-METHOXYPHENOXY)ETHOXY]BENZOIC ACID
  • SCHEMBL51025
  • DTXSID20557021
  • MDTCOHCLYIIHEY-UHFFFAOYSA-N
Molecular Weight
304.29 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H16O6/c1-20-11-2-4-12(5-3-11)21-8-9-22-13-6-7-14(16(18)19)15(17)10-13/h2-7,10,17H,8-9H2,1H3,(H,18,19)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

MDTCOHCLYIIHEY-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=CC=C(C=C1)OCCOC2=CC(=C(C=C2)C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H16O6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

110689-83-3

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
304.09468823 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
304.09468823 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
85.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
340
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS